What you described is called unfolding the supercell band structure. fold2Bloch
package can do it for you once the Wien2k supercell calculation is completed.
Please see “Unsupported software goodies” at
http://www.wien2k.at/reg_user/unsupported/
I hope it will help
Oleg
> On Aug 25, 2015, at 7:26 AM, Youngboem Cho wrote:
>
> Dear all.
>
> Hi. i'm a newbie to WIEN2k. i'm a college student majoring in electronic
> engineering.
> I purchased a new computer to use WIEN2k effectively. ;8 core CPU and 64Gb
> memory.
> I've been interested in band structures. nowadays, i'm totally hooked on
> alloy.
> but, i encountered a barrier. it appeared when i just finished calculating
> supercell(2x2x2) structure to get about 2% alloy and then after saw band
> structure.
> i've been waited for many days to see my alloy structure's band structure.
> but result was full of needless informations to me. maybe my computer devoted
> himself solving those unnecessary things.
> i just want to know whether my structure is indirect or direct bandgap
> material,band gap energy, effective mass of HH,LH and so on.
> how can i get simple band structure(less band indexes) from supercell ?
> can i get simple band structure from super cell like other 1x1x1 structures?
> i want to get band structure from single atom to alloy and compare with each
> others.
> are there any effective ways to do it? i feel like i'm an electron confined
> in potential well. i hope that potential to be finite. need help.
> thanks for reading my writing!
>
> sincerely Youngboem Cho.
>
>
>
>
>
>
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